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An Information Portal to 105212 Biological Macromolecular Structures

X-RAY DIFFRACTION
Materials and Methods page
3TZC
  •   Crystallization Hide
    Crystallization Experiments
    Method vapor diffusion
    pH 8.5
    Details 0.1M Tris, 2.3M Ammonium Sulfate, pH 8.5, vapor diffusion
     
  •   Crystal Data Hide
    Unit Cell
    Length    (Å) Angle    (°)
    a = 62.35 α = 90
    b = 62.35 β = 90
    c = 383.38 γ = 120
     
    Space Group
    Space Group Name:    P 61
     
     
  •   Diffraction Hide
    Diffraction Experiment
    Diffrn ID 1
    Data Collection Temperature 100
     
    Diffraction Detector
    Detector CCD
    Type ADSC QUANTUM 210r
    Details MIRRORS
    Collection Date 2010-07-06
     
    Diffraction Radiation
    Monochromator SI 111 CHANNEL
    Diffraction Protocol SINGLE WAVELENGTH
     
    Diffraction Source
    Source SYNCHROTRON
    Type APS BEAMLINE 19-BM
    Wavelength List 0.9792
    Site APS
    Beamline 19-BM
     
     
  •   Refinement Data Hide
    Reflection Details
    Resolution(High) 2.45
    Resolution(Low) 50.01
    Number Reflections(Observed) 30294
    Percent Possible(Observed) 98.2
    R Merge I(Observed) 0.108
    Redundancy 3.3
     
    High Resolution Shell Details
    Resolution(High) 2.45
    Resolution(Low) 2.49
    Percent Possible(All) 99.9
    R Merge I(Observed) 0.435
    Redundancy 2.5
    Number Unique Reflections(All) 1607
     
     
  •   Refinement Hide
    Refinement Statistics
    Structure Solution Method MOLECULAR REPLACEMENT
    reflnsShellList 2.45
    Resolution(Low) 50.0
    Cut-off Sigma(F) 0.0
    Number of Reflections(Observed) 30184
    Number of Reflections(R-Free) 1524
    Percent Reflections(Observed) 98.12
    R-Factor(Observed) 0.1902
    R-Work 0.1882
    R-Free 0.2272
    R-Free Selection Details RANDOM
     
    Temperature Factor Modeling
    Mean Isotropic B Value 40.3658
    Anisotropic B[1][1] -19.18
    Anisotropic B[1][2] 0.0
    Anisotropic B[1][3] 0.0
    Anisotropic B[2][2] -19.18
    Anisotropic B[2][3] 0.0
    Anisotropic B[3][3] 38.36
     
    Resolution Shells
    Refinement method X-RAY DIFFRACTION
    Shell Resolution(High) 2.45
    Shell Resolution(Low) 2.514
    Number of Reflections(R-Free) 89
    Number of Reflections(R-Work) 2152
    R-Factor(R-Work) 0.274
    R-Factor(R-Free) 0.392
    Percent Reflections(Observed) 97.82
     
    RMS Deviations
    Parameter Type Deviation from Ideal
    r_gen_planes_other 0.004
    r_gen_planes_refined 0.006
    r_chiral_restr 0.109
    r_dihedral_angle_4_deg 17.309
    r_dihedral_angle_3_deg 14.333
    r_dihedral_angle_2_deg 34.941
    r_dihedral_angle_1_deg 5.869
    r_angle_other_deg 1.216
    r_angle_refined_deg 1.536
    r_bond_other_d 0.005
    r_bond_refined_d 0.011
     
    Number of Non-Hydrogen Atoms Used in Refinement
    Protein Atoms 6287
    Nucleic Acid Atoms 0
    Heterogen Atoms 77
    Solvent Atoms 162
     
     
  •   Software and Computing Hide
    Computing
    Data Reduction (intensity integration) HKL
    Data Reduction (data scaling) HKL
    Structure Solution MOLREP
    Structure Refinement REFMAC 5.6.0117
     
    Software
    data extraction pdb_extract version: 3.10
    refinement REFMAC5
    density modification DM
    molecular replacement MOLREP
    data reduction HKL